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CHEMDIV-ZINC04791077

 MMsINC code: MMs00956069
Type: Neutral
Formula: C26H23ClFN5O4S
SMILES:   Clc1ccc(nc1)NC(=O)CN1C=C(S(=O)(=O)N2CCN(CC2)c2ccccc2F)c2c(cc
cc2)C1=O
InChI:   InChI=1/C26H23ClFN5O4S/c27-18-9-10-24(29-15-18)30-25(34)17-32-16-23(19-5-1-2-6-20(19)26(32)35)38(36,37)33-13-11-31(12-14-33)22-8-4-3-7-21(22)28/h1-10,15-16H,11-14,17H2,(H,29,30,34)

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Potential Energy
Epot(MMFF94)=198.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 556.018 g/mol  logS: -5.71899  SlogP: 3.419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955923  Sterimol/B1: 2.54963  Sterimol/B2: 2.86211  Sterimol/B3: 6.16109
  Sterimol/B4: 12.6993  Sterimol/L: 18.8721 
 
 Surface and Volume Properties
  Accessible surface: 810.784  Positive charged surface: 445.46  Negative charged surface: 365.324  Volume: 471.5
  Hydrophobic surface: 659.03  Hydrophilic surface: 151.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.